butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

C20H21Cl2NO4 — CID 25000188

IUPACbutanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)CCC(=O)O
InChIInChI=1S/C16H15Cl2N.C4H6O4/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;5-3(6)1-2-4(7)8/h1-5,7,9,11,16H,6,8,19H2;1-2H2,(H,5,6)(H,7,8)/t11-,16-;/m0./s1
InChIKeyBLTSKJGIMHFHQM-RISSCEEYSA-N
MW410.30 g/mol
LogP4.85
Rot. Bonds4

About butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 25000188) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Namebutanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID25000188
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Namebutanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)CCC(=O)O
InChIInChI=1S/C16H15Cl2N.C4H6O4/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;5-3(6)1-2-4(7)8/h1-5,7,9,11,16H,6,8,19H2;1-2H2,(H,5,6)(H,7,8)/t11-,16-;/m0./s1
InChIKeyBLTSKJGIMHFHQM-RISSCEEYSA-N
XLogP4.85
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 25000188) is butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine is N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is BLTSKJGIMHFHQM-RISSCEEYSA-N. The full InChI is InChI=1S/C16H15Cl2N.C4H6O4/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;5-3(6)1-2-4(7)8/h1-5,7,9,11,16H,6,8,19H2;1-2H2,(H,5,6)(H,7,8)/t11-,16-;/m0./s1.
What are the key properties of butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 410.30 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 25000188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).