3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine

C14H23FN2 — CID 115134906

IUPAC3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
SMILESCc1cc(CCNC(C)(C)CCN)ccc1F
InChIInChI=1S/C14H23FN2/c1-11-10-12(4-5-13(11)15)6-9-17-14(2,3)7-8-16/h4-5,10,17H,6-9,16H2,1-3H3
InChIKeyMIBHZLINVXPQJG-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.39
Rot. Bonds6

About 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine

3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine (PubChem CID 115134906) has the molecular formula C14H23FN2 and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
PubChem CID115134906
Molecular FormulaC14H23FN2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine
SMILESCc1cc(CCNC(C)(C)CCN)ccc1F
InChIInChI=1S/C14H23FN2/c1-11-10-12(4-5-13(11)15)6-9-17-14(2,3)7-8-16/h4-5,10,17H,6-9,16H2,1-3H3
InChIKeyMIBHZLINVXPQJG-UHFFFAOYSA-N
XLogP2.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134949
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
N'-[2-(4-fluoro-3-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200147
N'-[2-(4-fluoro-3-methylphenyl)ethyl]methanediamine
CID 115226004
2-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131868
N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
CID 115201373
N-tert-butyl-4-(4-fluoro-3-methylphenyl)-2,2-dimethylbutan-1-amine
CID 79735596
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955
4-amino-N-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpentanamide
CID 115157607
3-methyl-3-N-(2-pyridin-4-ylethyl)butane-1,3-diamine
CID 115134973
[2-(4-fluoro-3-methylphenyl)ethylamino]methanethiol
CID 115228200
5-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propan-2-ylpentan-1-amine
CID 79734919

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine (CID 115134906) is 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine is Cc1cc(CCNC(C)(C)CCN)ccc1F.
What is the InChIKey of 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine?
The InChIKey is MIBHZLINVXPQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2/c1-11-10-12(4-5-13(11)15)6-9-17-14(2,3)7-8-16/h4-5,10,17H,6-9,16H2,1-3H3.
What are the key properties of 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine?
3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine has a molecular weight of 238.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-fluoro-3-methylphenyl)ethyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).