N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine

C20H34N2O — CID 94759806

IUPACN-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine
SMILESCC(C)COc1ccc(CCCNC2CCCCCC2)cc1N
InChIInChI=1S/C20H34N2O/c1-16(2)15-23-20-12-11-17(14-19(20)21)8-7-13-22-18-9-5-3-4-6-10-18/h11-12,14,16,18,22H,3-10,13,15,21H2,1-2H3
InChIKeyCWWLUYGPYIIKEI-UHFFFAOYSA-N
MW318.51 g/mol
LogP4.55
Rot. Bonds8

About N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine

N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine (PubChem CID 94759806) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine.

Molecular Properties

Compound NameN-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine
PubChem CID94759806
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC NameN-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine
SMILESCC(C)COc1ccc(CCCNC2CCCCCC2)cc1N
InChIInChI=1S/C20H34N2O/c1-16(2)15-23-20-12-11-17(14-19(20)21)8-7-13-22-18-9-5-3-4-6-10-18/h11-12,14,16,18,22H,3-10,13,15,21H2,1-2H3
InChIKeyCWWLUYGPYIIKEI-UHFFFAOYSA-N
XLogP4.55
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(cyclohexylamino)propyl]-2-propan-2-yloxyaniline
CID 82153248
2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline
CID 94759809
5-[3-[(2-methylcyclohexyl)amino]propyl]-2-propan-2-yloxyaniline
CID 82153259
N-[3-(3-amino-4-pyrrolidin-1-ylphenyl)propyl]cyclooctanamine
CID 39113096
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-propan-2-ylpropanamide
CID 82152722
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
2-phenylmethoxy-5-[3-(propan-2-ylamino)propyl]aniline
CID 82153119
N-(3-phenylpropyl)cyclododecanamine
CID 83958228
N-[1-(3-amino-4-methoxyphenyl)propan-2-yl]cyclooctanamine
CID 82257445
5-[3-(2-methylpropylamino)propyl]-2-phenylmethoxyaniline
CID 94759766
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 94759123
5-[3-(2-methylpropylamino)propyl]-2-propan-2-yloxyaniline
CID 82153239

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine?
The IUPAC name of N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine (CID 94759806) is N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine.
What is the SMILES notation for N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine?
The canonical SMILES for N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine is CC(C)COc1ccc(CCCNC2CCCCCC2)cc1N.
What is the InChIKey of N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine?
The InChIKey is CWWLUYGPYIIKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O/c1-16(2)15-23-20-12-11-17(14-19(20)21)8-7-13-22-18-9-5-3-4-6-10-18/h11-12,14,16,18,22H,3-10,13,15,21H2,1-2H3.
What are the key properties of N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine?
N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine has a molecular weight of 318.51 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine is sourced from PubChem (CID 94759806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).