N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine

C16H31NO — CID 65091408

IUPACN-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(NCC2CCCOC2)CC1
InChIInChI=1S/C16H31NO/c1-13(2)15-6-3-7-16(9-8-15)17-11-14-5-4-10-18-12-14/h13-17H,3-12H2,1-2H3
InChIKeyJCQHWBYDPNDOFN-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.61
Rot. Bonds4

About N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine

N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65091408) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine
PubChem CID65091408
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC NameN-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCC(C)C1CCCC(NCC2CCCOC2)CC1
InChIInChI=1S/C16H31NO/c1-13(2)15-6-3-7-16(9-8-15)17-11-14-5-4-10-18-12-14/h13-17H,3-12H2,1-2H3
InChIKeyJCQHWBYDPNDOFN-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(oxan-3-ylmethyl)-3-propan-2-ylcyclohexan-1-amine
CID 103922834
(3S)-N-(oxolan-3-ylmethyl)oxan-3-amine
CID 130735391
N-(oxolan-3-ylmethyl)-4-propylcycloheptan-1-amine
CID 65091062
N-[[(3S)-oxolan-3-yl]methyl]cyclopropanamine
CID 30427697
3,4-dimethyl-N-(oxan-3-ylmethyl)cyclohexan-1-amine
CID 64747200
(3S)-N-(cyclopentylmethyl)oxan-3-amine
CID 95305960
N-(oxolan-3-ylmethyl)cycloheptanamine
CID 43202465
1-cyclobutyl-N-(oxan-3-ylmethyl)propan-2-amine
CID 115710920
3,3-dimethyl-N-(oxan-3-ylmethyl)cyclopentan-1-amine
CID 80705483
N,N-dimethyl-4-(oxan-3-ylmethylamino)piperidine-1-carboxamide
CID 83202568
N-(oxan-3-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115710912
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine (CID 65091408) is N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine is CC(C)C1CCCC(NCC2CCCOC2)CC1.
What is the InChIKey of N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is JCQHWBYDPNDOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-13(2)15-6-3-7-16(9-8-15)17-11-14-5-4-10-18-12-14/h13-17H,3-12H2,1-2H3.
What are the key properties of N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine?
N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65091408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).