3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine

C17H29NO — CID 130373131

IUPAC3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine
SMILESCC(CCN)C1C=CC=C(OCC2CCCCC2)C1
InChIInChI=1S/C17H29NO/c1-14(10-11-18)16-8-5-9-17(12-16)19-13-15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13,18H2,1H3
InChIKeyBENQPVDNSALMOF-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.03
Rot. Bonds6

About 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine

3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine (PubChem CID 130373131) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine.

Molecular Properties

Compound Name3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine
PubChem CID130373131
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine
SMILESCC(CCN)C1C=CC=C(OCC2CCCCC2)C1
InChIInChI=1S/C17H29NO/c1-14(10-11-18)16-8-5-9-17(12-16)19-13-15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13,18H2,1H3
InChIKeyBENQPVDNSALMOF-UHFFFAOYSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The IUPAC name of 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine (CID 130373131) is 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine.
What is the SMILES notation for 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The canonical SMILES for 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine is CC(CCN)C1C=CC=C(OCC2CCCCC2)C1.
What is the InChIKey of 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine?
The InChIKey is BENQPVDNSALMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-14(10-11-18)16-8-5-9-17(12-16)19-13-15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13,18H2,1H3.
What are the key properties of 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine?
3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]butan-1-amine is sourced from PubChem (CID 130373131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).