1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine

C16H31NO — CID 116770456

IUPAC1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1(OC)CCCCCC1
InChIInChI=1S/C16H31NO/c1-5-12-17-15(13-14(2)3)16(18-4)10-8-6-7-9-11-16/h15,17H,2,5-13H2,1,3-4H3
InChIKeyCPCHWXKEMAZPGJ-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.06
Rot. Bonds7

About 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine

1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 116770456) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine
PubChem CID116770456
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1(OC)CCCCCC1
InChIInChI=1S/C16H31NO/c1-5-12-17-15(13-14(2)3)16(18-4)10-8-6-7-9-11-16/h15,17H,2,5-13H2,1,3-4H3
InChIKeyCPCHWXKEMAZPGJ-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxycyclopentyl)-3-methyl-N-propylbut-3-en-1-amine
CID 104611348
N-ethyl-1-(1-methoxycycloheptyl)-3-methylbut-3-en-1-amine
CID 116770293
[1-(1-methoxycyclopentyl)-3-methylbut-3-enyl]hydrazine
CID 105268829
N-ethyl-1-(1-methoxycycloheptyl)-3-methylidenepentan-1-amine
CID 116770367
3-methyl-1-(1-piperidin-1-ylcyclopentyl)-N-propylbut-3-en-1-amine
CID 79186303
1-(1-methoxycycloheptyl)-5-methyl-N-propylhexan-1-amine
CID 116770521
1-(1-ethoxycyclohexyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114476070
N-[2-(2-chlorophenyl)-1-(1-methoxycyclohexyl)ethyl]propan-1-amine
CID 116763369
1-(1-methoxycyclopentyl)-3-methylbut-3-en-1-ol
CID 104610434
N-[1-(1-methoxycyclohexyl)-2-phenylethyl]propan-1-amine
CID 116763351
1-(1-methoxycyclobutyl)-4-methyl-N-propylpent-4-en-2-amine
CID 103559545
1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 116770476

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine (CID 116770456) is 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)C1(OC)CCCCCC1.
What is the InChIKey of 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is CPCHWXKEMAZPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-12-17-15(13-14(2)3)16(18-4)10-8-6-7-9-11-16/h15,17H,2,5-13H2,1,3-4H3.
What are the key properties of 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine?
1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 253.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 116770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).