N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C18H20ClNO — CID 63454516

IUPACN-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1ccc(Cl)c(NC2CCCCc3ccccc32)c1
InChIInChI=1S/C18H20ClNO/c1-21-14-10-11-16(19)18(12-14)20-17-9-5-3-7-13-6-2-4-8-15(13)17/h2,4,6,8,10-12,17,20H,3,5,7,9H2,1H3
InChIKeyZKSYNGSVRGZUBC-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.23
Rot. Bonds3

About N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 63454516) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID63454516
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1ccc(Cl)c(NC2CCCCc3ccccc32)c1
InChIInChI=1S/C18H20ClNO/c1-21-14-10-11-16(19)18(12-14)20-17-9-5-3-7-13-6-2-4-8-15(13)17/h2,4,6,8,10-12,17,20H,3,5,7,9H2,1H3
InChIKeyZKSYNGSVRGZUBC-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chlorophenyl)-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79366654
N-(4-chloro-2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43102702
2-chloro-N-(2-chloro-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689896
6-(2-chloro-5-methoxyphenyl)-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
CID 123999726
N-(5-chloro-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43438379
N-(5-chloro-2-methylphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79230733
N-(3-chlorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43094337
N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrobromide
CID 75531349
N-(2,6-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65470081
N-(4-fluoro-3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 114838359
N-(2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 43763115
N-(5-bromo-4-fluoro-2-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107591425

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 63454516) is N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COc1ccc(Cl)c(NC2CCCCc3ccccc32)c1.
What is the InChIKey of N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is ZKSYNGSVRGZUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-21-14-10-11-16(19)18(12-14)20-17-9-5-3-7-13-6-2-4-8-15(13)17/h2,4,6,8,10-12,17,20H,3,5,7,9H2,1H3.
What are the key properties of N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 301.82 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 63454516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).