(1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C23H27Cl2N3O — CID 163689750

IUPAC(1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCOCN=C(C=CN)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O/c1-3-29-14-28-22(10-11-26)16-4-6-18-17(7-9-23(27-2)19(18)12-16)15-5-8-20(24)21(25)13-15/h4-6,8,10-13,17,23,27H,3,7,9,14,26H2,1-2H3/t17-,23-/m0/s1
InChIKeyVYQACIGLXUXVSK-SBUREZEXSA-N
MW432.40 g/mol
LogP5.44
Rot. Bonds7

About (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 163689750) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID163689750
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Name(1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCOCN=C(C=CN)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2N3O/c1-3-29-14-28-22(10-11-26)16-4-6-18-17(7-9-23(27-2)19(18)12-16)15-5-8-20(24)21(25)13-15/h4-6,8,10-13,17,23,27H,3,7,9,14,26H2,1-2H3/t17-,23-/m0/s1
InChIKeyVYQACIGLXUXVSK-SBUREZEXSA-N
XLogP5.44
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.40
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(1-aminoethenyl)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 142014675
ethyl 3-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 57290632
1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
CID 58129644
[(5S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methanol
CID 59274170
(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 142014622
N-[[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]formamide
CID 87963781
5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
CID 142014615
N-[[5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]formamide;hydrochloride
CID 87963782
(1S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408686
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
CID 69478008
(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
CID 87963751
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 13408687

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 163689750) is (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CCOCN=C(C=CN)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is VYQACIGLXUXVSK-SBUREZEXSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c1-3-29-14-28-22(10-11-26)16-4-6-18-17(7-9-23(27-2)19(18)12-16)15-5-8-20(24)21(25)13-15/h4-6,8,10-13,17,23,27H,3,7,9,14,26H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 432.40 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-[C-(2-aminoethenyl)-N-(ethoxymethyl)carbonimidoyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 163689750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).