N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine

C18H30N2 — CID 62438354

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C18H30N2/c1-18(2,3)19-14-16-9-8-10-17(13-16)15-20-11-6-4-5-7-12-20/h8-10,13,19H,4-7,11-12,14-15H2,1-3H3
InChIKeyRHELNMIMFQBDFC-UHFFFAOYSA-N
MW274.45 g/mol
LogP3.95
Rot. Bonds4

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 62438354) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID62438354
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C18H30N2/c1-18(2,3)19-14-16-9-8-10-17(13-16)15-20-11-6-4-5-7-12-20/h8-10,13,19H,4-7,11-12,14-15H2,1-3H3
InChIKeyRHELNMIMFQBDFC-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62438146
2-methyl-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 62438277
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
N-[[6-(azocan-1-ylmethyl)-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106905667
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
CID 91339483
2-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylamino]acetic acid
CID 126604086
1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
CID 23276093

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine (CID 62438354) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is RHELNMIMFQBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-18(2,3)19-14-16-9-8-10-17(13-16)15-20-11-6-4-5-7-12-20/h8-10,13,19H,4-7,11-12,14-15H2,1-3H3.
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 274.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 62438354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).