4-benzylhexan-3-amine

C13H21N — CID 79307662

IUPAC4-benzylhexan-3-amine
SMILESCCC(N)C(CC)Cc1ccccc1
InChIInChI=1S/C13H21N/c1-3-12(13(14)4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,14H2,1-2H3
InChIKeyPFLUGEXATNPHAR-UHFFFAOYSA-N
MW191.32 g/mol
LogP2.99
Rot. Bonds5

About 4-benzylhexan-3-amine

4-benzylhexan-3-amine (PubChem CID 79307662) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 4-benzylhexan-3-amine.

Molecular Properties

Compound Name4-benzylhexan-3-amine
PubChem CID79307662
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name4-benzylhexan-3-amine
SMILESCCC(N)C(CC)Cc1ccccc1
InChIInChI=1S/C13H21N/c1-3-12(13(14)4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,14H2,1-2H3
InChIKeyPFLUGEXATNPHAR-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,3S)-3-benzylpentan-2-amine
CID 93427085
4-benzyl-2-methylhexan-3-amine
CID 79299139
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
3-amino-1-phenylpentan-2-ol
CID 57155399
ethane;(2-ethyl-3-methylbutyl)benzene
CID 166139706
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
(2-benzyl-3-methylbutyl)benzene
CID 22277918
3-benzyl-2-fluoropentanoic acid
CID 81357340
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
2-ethylbutylbenzene;methane
CID 158777195
azane;1-phenylpropan-2-amine
CID 67350534

Frequently Asked Questions

What is the IUPAC name of 4-benzylhexan-3-amine?
The IUPAC name of 4-benzylhexan-3-amine (CID 79307662) is 4-benzylhexan-3-amine.
What is the SMILES notation for 4-benzylhexan-3-amine?
The canonical SMILES for 4-benzylhexan-3-amine is CCC(N)C(CC)Cc1ccccc1.
What is the InChIKey of 4-benzylhexan-3-amine?
The InChIKey is PFLUGEXATNPHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-3-12(13(14)4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10,14H2,1-2H3.
What are the key properties of 4-benzylhexan-3-amine?
4-benzylhexan-3-amine has a molecular weight of 191.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylhexan-3-amine is sourced from PubChem (CID 79307662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).