1-(3-fluorophenyl)-3-methylbutane-1,4-diamine

C11H17FN2 — CID 116934242

IUPAC1-(3-fluorophenyl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1cccc(F)c1
InChIInChI=1S/C11H17FN2/c1-8(7-13)5-11(14)9-3-2-4-10(12)6-9/h2-4,6,8,11H,5,7,13-14H2,1H3
InChIKeyIKQUHLKBPIOJPN-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.81
Rot. Bonds4

About 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine

1-(3-fluorophenyl)-3-methylbutane-1,4-diamine (PubChem CID 116934242) has the molecular formula C11H17FN2 and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-methylbutane-1,4-diamine
PubChem CID116934242
Molecular FormulaC11H17FN2
Molecular Weight196.27 g/mol
Exact Mass196.14
IUPAC Name1-(3-fluorophenyl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1cccc(F)c1
InChIInChI=1S/C11H17FN2/c1-8(7-13)5-11(14)9-3-2-4-10(12)6-9/h2-4,6,8,11H,5,7,13-14H2,1H3
InChIKeyIKQUHLKBPIOJPN-UHFFFAOYSA-N
XLogP1.81
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
(1S)-3,3-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 131500919
(1R)-3,3-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 131566007
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
(1S)-1-(3-fluorophenyl)butane-1,4-diamine
CID 171218658
4-(3-fluorophenyl)pentan-2-amine
CID 64719405
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
1-(3-fluorophenyl)-2-methoxyethanamine
CID 45283501
1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
CID 116934237

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine?
The IUPAC name of 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine (CID 116934242) is 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine?
The canonical SMILES for 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine is CC(CN)CC(N)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine?
The InChIKey is IKQUHLKBPIOJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2/c1-8(7-13)5-11(14)9-3-2-4-10(12)6-9/h2-4,6,8,11H,5,7,13-14H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine?
1-(3-fluorophenyl)-3-methylbutane-1,4-diamine has a molecular weight of 196.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-methylbutane-1,4-diamine is sourced from PubChem (CID 116934242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).