1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol

C14H21ClN2O — CID 65123434

IUPAC1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol
SMILESNc1ccc(NCC2(O)CCCCCC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c15-12-9-11(16)5-6-13(12)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,16H2
InChIKeyCZSHOPHBGSBWQP-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.42
Rot. Bonds3

About 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol

1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol (PubChem CID 65123434) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol
PubChem CID65123434
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol
SMILESNc1ccc(NCC2(O)CCCCCC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2O/c15-12-9-11(16)5-6-13(12)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,16H2
InChIKeyCZSHOPHBGSBWQP-UHFFFAOYSA-N
XLogP3.42
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-amino-2-bromoanilino)methyl]cyclopentan-1-ol
CID 65102596
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
1-[(2-amino-3-chloroanilino)methyl]cyclohexan-1-ol
CID 104834640
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
4-amino-2-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 65103472
1-[(2-bromo-4-chloroanilino)methyl]cyclohexan-1-ol
CID 81270602
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-amino-4-[(1-hydroxycyclohexyl)methylamino]benzamide
CID 65108096
1-[(2-bromo-5-chloroanilino)methyl]cyclohexan-1-ol
CID 81280448
4-amino-2-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzamide
CID 65102756
1-[(2-amino-6-chloroanilino)methyl]cyclopentan-1-ol
CID 65103220

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol (CID 65123434) is 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol is Nc1ccc(NCC2(O)CCCCCC2)c(Cl)c1.
What is the InChIKey of 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol?
The InChIKey is CZSHOPHBGSBWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c15-12-9-11(16)5-6-13(12)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,16H2.
What are the key properties of 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol?
1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol has a molecular weight of 268.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).