N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine

C16H31NO — CID 55036334

IUPACN-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine
SMILESCC(C)CCOC1(CNC2CC2)CCCCCC1
InChIInChI=1S/C16H31NO/c1-14(2)9-12-18-16(13-17-15-7-8-15)10-5-3-4-6-11-16/h14-15,17H,3-13H2,1-2H3
InChIKeyAKVHKAIHHKSCME-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.89
Rot. Bonds7

About N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine

N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine (PubChem CID 55036334) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine
PubChem CID55036334
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC NameN-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine
SMILESCC(C)CCOC1(CNC2CC2)CCCCCC1
InChIInChI=1S/C16H31NO/c1-14(2)9-12-18-16(13-17-15-7-8-15)10-5-3-4-6-11-16/h14-15,17H,3-13H2,1-2H3
InChIKeyAKVHKAIHHKSCME-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine (CID 55036334) is N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine is CC(C)CCOC1(CNC2CC2)CCCCCC1.
What is the InChIKey of N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine?
The InChIKey is AKVHKAIHHKSCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-14(2)9-12-18-16(13-17-15-7-8-15)10-5-3-4-6-11-16/h14-15,17H,3-13H2,1-2H3.
What are the key properties of N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine?
N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine has a molecular weight of 253.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutoxy)cycloheptyl]methyl]cyclopropanamine is sourced from PubChem (CID 55036334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).