(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine

C13H22N2 — CID 171231579

IUPAC(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine
SMILESCC(C)c1cccc([C@@H](N)CCCN)c1
InChIInChI=1S/C13H22N2/c1-10(2)11-5-3-6-12(9-11)13(15)7-4-8-14/h3,5-6,9-10,13H,4,7-8,14-15H2,1-2H3/t13-/m0/s1
InChIKeyDLBFKADXUUEOBG-ZDUSSCGKSA-N
MW206.33 g/mol
LogP2.55
Rot. Bonds5

About (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine

(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine (PubChem CID 171231579) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine
PubChem CID171231579
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine
SMILESCC(C)c1cccc([C@@H](N)CCCN)c1
InChIInChI=1S/C13H22N2/c1-10(2)11-5-3-6-12(9-11)13(15)7-4-8-14/h3,5-6,9-10,13H,4,7-8,14-15H2,1-2H3/t13-/m0/s1
InChIKeyDLBFKADXUUEOBG-ZDUSSCGKSA-N
XLogP2.55
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-propan-2-ylphenyl)hexan-1-amine
CID 171211984
(1S)-1-(3-propan-2-ylphenyl)hexan-1-amine;hydrochloride
CID 171231590
(1S)-1-(3-methylphenyl)butane-1,4-diamine
CID 171229474
(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride
CID 171231623
(1S)-1-(3-fluorophenyl)butane-1,4-diamine
CID 171218658
(1S)-3-methyl-1-(3-propan-2-ylphenyl)butan-1-amine
CID 71074498
(1R)-1-(3-phenylphenyl)butane-1,4-diamine
CID 171214569
(1R)-1-(3-methylphenyl)pentane-1,5-diamine
CID 171209871
4-(3-propan-2-ylphenoxy)pentan-1-amine
CID 62453134
(1R)-2-methoxy-1-(3-propan-2-ylphenyl)ethanamine
CID 55295618
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
3-[(1S)-1,5-diaminopentyl]phenol
CID 171218046

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine (CID 171231579) is (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine is CC(C)c1cccc([C@@H](N)CCCN)c1.
What is the InChIKey of (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine?
The InChIKey is DLBFKADXUUEOBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(2)11-5-3-6-12(9-11)13(15)7-4-8-14/h3,5-6,9-10,13H,4,7-8,14-15H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine?
(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine has a molecular weight of 206.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine is sourced from PubChem (CID 171231579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).