N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine

C19H31N — CID 43095672

IUPACN-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine
SMILESCC(NC1CCCCCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31N/c1-15(20-18-9-7-5-6-8-10-18)16-11-13-17(14-12-16)19(2,3)4/h11-15,18,20H,5-10H2,1-4H3
InChIKeyIDOWTMKYNYDAHS-UHFFFAOYSA-N
MW273.46 g/mol
LogP5.36
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine

N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine (PubChem CID 43095672) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine
PubChem CID43095672
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine
SMILESCC(NC1CCCCCC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31N/c1-15(20-18-9-7-5-6-8-10-18)16-11-13-17(14-12-16)19(2,3)4/h11-15,18,20H,5-10H2,1-4H3
InChIKeyIDOWTMKYNYDAHS-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-phenylethyl)cyclododecanamine
CID 60662638
N-[(1R)-1-pyridin-4-ylethyl]cycloheptanamine
CID 28646598
4-[1-(cyclopentylamino)ethyl]aniline
CID 82933347
(1S)-N-[1-(4-tert-butylphenyl)ethyl]-1-cyclopentylethanamine
CID 81386295
N-[1-(4-methoxyphenyl)ethyl]cyclohexanamine
CID 43189950
N-[1-(4-methylsulfanylphenyl)ethyl]cyclohexanamine
CID 43189980
N-[1-(3,4-dichlorophenyl)ethyl]cyclohexanamine
CID 43078885
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886
N-[1-(4-phenylphenyl)ethyl]cyclopentanamine
CID 43078880
N-[1-(4-methylsulfonylphenyl)ethyl]cyclohexanamine
CID 43177189
N-(1-naphthalen-2-ylethyl)cyclohexanamine
CID 43080679
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]cycloheptanamine
CID 43094735

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine (CID 43095672) is N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine is CC(NC1CCCCCC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine?
The InChIKey is IDOWTMKYNYDAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-15(20-18-9-7-5-6-8-10-18)16-11-13-17(14-12-16)19(2,3)4/h11-15,18,20H,5-10H2,1-4H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine?
N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine has a molecular weight of 273.46 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]cycloheptanamine is sourced from PubChem (CID 43095672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).