N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine

C16H31FN2 — CID 144703296

IUPACN-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine
SMILESCCCC(C)(F)CCNCC1CC=C(C(C)N)CC1
InChIInChI=1S/C16H31FN2/c1-4-9-16(3,17)10-11-19-12-14-5-7-15(8-6-14)13(2)18/h7,13-14,19H,4-6,8-12,18H2,1-3H3
InChIKeyPGGFSQXDYJXBKU-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.57
Rot. Bonds8

About N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine

N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine (PubChem CID 144703296) has the molecular formula C16H31FN2 and a molecular weight of 270.44 g/mol. Its IUPAC name is N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine.

Molecular Properties

Compound NameN-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine
PubChem CID144703296
Molecular FormulaC16H31FN2
Molecular Weight270.44 g/mol
Exact Mass270.25
IUPAC NameN-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine
SMILESCCCC(C)(F)CCNCC1CC=C(C(C)N)CC1
InChIInChI=1S/C16H31FN2/c1-4-9-16(3,17)10-11-19-12-14-5-7-15(8-6-14)13(2)18/h7,13-14,19H,4-6,8-12,18H2,1-3H3
InChIKeyPGGFSQXDYJXBKU-UHFFFAOYSA-N
XLogP3.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
4-[2,6-Bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydro-4-pyridinyl]-1,6-heptadien-4-amine
CID 5018062
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexylpentan-2-amine
CID 172469915
N-Ethyl-5-(1-(ethylamino)-1-methylethyl)-2-methyl-2-cyclohexen-1-amine
CID 375999
N-[(E,2S)-3-[(2R)-2-ethyl-5-fluorocyclohexyl]pent-3-en-2-yl]-4-methylcyclohexan-1-amine
CID 68341249
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
(3S,5R)-5-[(1R,5R)-5-fluorocyclohex-2-en-1-yl]-2-methyl-3-[(Z)-prop-1-enyl]piperidine
CID 71165840
4-(4-Fluorocyclohexen-1-yl)piperidine
CID 89168221
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
5-(aminomethyl)-3-fluoro-N,N-dimethylcyclohex-2-en-1-amine
CID 117694656

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine?
The IUPAC name of N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine (CID 144703296) is N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine.
What is the SMILES notation for N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine?
The canonical SMILES for N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine is CCCC(C)(F)CCNCC1CC=C(C(C)N)CC1.
What is the InChIKey of N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine?
The InChIKey is PGGFSQXDYJXBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN2/c1-4-9-16(3,17)10-11-19-12-14-5-7-15(8-6-14)13(2)18/h7,13-14,19H,4-6,8-12,18H2,1-3H3.
What are the key properties of N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine?
N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine has a molecular weight of 270.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-aminoethyl)cyclohex-3-en-1-yl]methyl]-3-fluoro-3-methylhexan-1-amine is sourced from PubChem (CID 144703296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).