N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine

C20H37NO — CID 138518670

IUPACN-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
SMILESCCCCCCN(CCCCCC)CC1=CCC(OC)C=C1
InChIInChI=1S/C20H37NO/c1-4-6-8-10-16-21(17-11-9-7-5-2)18-19-12-14-20(22-3)15-13-19/h12-14,20H,4-11,15-18H2,1-3H3
InChIKeyKCKRVZUNUTTZJS-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.35
Rot. Bonds13

About N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine

N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine (PubChem CID 138518670) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
PubChem CID138518670
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC NameN-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
SMILESCCCCCCN(CCCCCC)CC1=CCC(OC)C=C1
InChIInChI=1S/C20H37NO/c1-4-6-8-10-16-21(17-11-9-7-5-2)18-19-12-14-20(22-3)15-13-19/h12-14,20H,4-11,15-18H2,1-3H3
InChIKeyKCKRVZUNUTTZJS-UHFFFAOYSA-N
XLogP5.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromocyclohexa-1,5-dien-1-yl)methyl]-N-decyl-4-methoxyaniline
CID 138519643
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentyltridecan-1-amine
CID 139723521

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine?
The IUPAC name of N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine (CID 138518670) is N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine.
What is the SMILES notation for N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine?
The canonical SMILES for N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine is CCCCCCN(CCCCCC)CC1=CCC(OC)C=C1.
What is the InChIKey of N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine?
The InChIKey is KCKRVZUNUTTZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-4-6-8-10-16-21(17-11-9-7-5-2)18-19-12-14-20(22-3)15-13-19/h12-14,20H,4-11,15-18H2,1-3H3.
What are the key properties of N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine?
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine has a molecular weight of 307.52 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine is sourced from PubChem (CID 138518670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).