N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine

C18H31N3 — CID 105074072

IUPACN-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCC1(C)CCCN(c2cnccc2CNC(C)(C)C)CC1
InChIInChI=1S/C18H31N3/c1-17(2,3)20-13-15-7-10-19-14-16(15)21-11-6-8-18(4,5)9-12-21/h7,10,14,20H,6,8-9,11-13H2,1-5H3
InChIKeyPMSMUMIGFAPFCZ-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.99
Rot. Bonds3

About N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine

N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine (PubChem CID 105074072) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
PubChem CID105074072
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCC1(C)CCCN(c2cnccc2CNC(C)(C)C)CC1
InChIInChI=1S/C18H31N3/c1-17(2,3)20-13-15-7-10-19-14-16(15)21-11-6-8-18(4,5)9-12-21/h7,10,14,20H,6,8-9,11-13H2,1-5H3
InChIKeyPMSMUMIGFAPFCZ-UHFFFAOYSA-N
XLogP3.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine (CID 105074072) is N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine is CC1(C)CCCN(c2cnccc2CNC(C)(C)C)CC1.
What is the InChIKey of N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
The InChIKey is PMSMUMIGFAPFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-17(2,3)20-13-15-7-10-19-14-16(15)21-11-6-8-18(4,5)9-12-21/h7,10,14,20H,6,8-9,11-13H2,1-5H3.
What are the key properties of N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine?
N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine has a molecular weight of 289.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4,4-dimethylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 105074072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).