butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C23H29ClN2O4 — CID 70375776

IUPACbutanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCc1ccc([C@H](C)Nc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H23ClN2.C4H6O4/c1-13-3-5-15(6-4-13)14(2)22-19-17-10-12-21-11-9-16(17)7-8-18(19)20;5-3(6)1-2-4(7)8/h3-8,14,21-22H,9-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyZWOIKNHAQBCDTM-UQKRIMTDSA-N
MW432.95 g/mol
LogP4.45
Rot. Bonds6

About butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70375776) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70375776
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Namebutanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCc1ccc([C@H](C)Nc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H23ClN2.C4H6O4/c1-13-3-5-15(6-4-13)14(2)22-19-17-10-12-21-11-9-16(17)7-8-18(19)20;5-3(6)1-2-4(7)8/h3-8,14,21-22H,9-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyZWOIKNHAQBCDTM-UQKRIMTDSA-N
XLogP4.45
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

butanedioic acid;4-[1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]benzonitrile
CID 70375703
butanedioic acid;7-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375758
butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706479
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706532
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67382258
butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 89147624
butanedioic acid;7-chloro-N-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 89147580
butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
CID 66707429
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
2,6-dichloro-N-[1-(4-methylphenyl)ethyl]aniline
CID 65467192
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70375776) is butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Cc1ccc([C@H](C)Nc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is ZWOIKNHAQBCDTM-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H23ClN2.C4H6O4/c1-13-3-5-15(6-4-13)14(2)22-19-17-10-12-21-11-9-16(17)7-8-18(19)20;5-3(6)1-2-4(7)8/h3-8,14,21-22H,9-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m0./s1.
What are the key properties of butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 432.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70375776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).