(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C20H24Cl2N4 — CID 142014622

IUPAC(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CN(N)/C=C\N)cc21
InChIInChI=1S/C20H24Cl2N4/c1-25-20-7-5-15(14-3-6-18(21)19(22)11-14)16-4-2-13(10-17(16)20)12-26(24)9-8-23/h2-4,6,8-11,15,20,25H,5,7,12,23-24H2,1H3/b9-8-/t15-,20-/m0/s1
InChIKeyKKPQTPXRXXLSEC-OBVXAHTISA-N
MW391.35 g/mol
LogP4.29
Rot. Bonds5

About (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 142014622) has the molecular formula C20H24Cl2N4 and a molecular weight of 391.35 g/mol. Its IUPAC name is (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID142014622
Molecular FormulaC20H24Cl2N4
Molecular Weight391.35 g/mol
Exact Mass390.14
IUPAC Name(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CN(N)/C=C\N)cc21
InChIInChI=1S/C20H24Cl2N4/c1-25-20-7-5-15(14-3-6-18(21)19(22)11-14)16-4-2-13(10-17(16)20)12-26(24)9-8-23/h2-4,6,8-11,15,20,25H,5,7,12,23-24H2,1H3/b9-8-/t15-,20-/m0/s1
InChIKeyKKPQTPXRXXLSEC-OBVXAHTISA-N
XLogP4.29
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methanol
CID 59274170
N-[[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]formamide
CID 87963781
N-[[5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]formamide;hydrochloride
CID 87963782
1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propane-2-thione
CID 58129631
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfonylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58129674
1-[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]propan-2-one
CID 58129644
5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
CID 142014615
(1S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408686
4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 13408687
7-(1-aminoethenyl)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 142014675
(8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonyl chloride
CID 87963751
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;methanol;hydrochloride
CID 69478008

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 142014622) is (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CN(N)/C=C\N)cc21.
What is the InChIKey of (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is KKPQTPXRXXLSEC-OBVXAHTISA-N. The full InChI is InChI=1S/C20H24Cl2N4/c1-25-20-7-5-15(14-3-6-18(21)19(22)11-14)16-4-2-13(10-17(16)20)12-26(24)9-8-23/h2-4,6,8-11,15,20,25H,5,7,12,23-24H2,1H3/b9-8-/t15-,20-/m0/s1.
What are the key properties of (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 391.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 142014622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).