(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride

C12H21ClN2O — CID 171230356

IUPAC(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
SMILESCC(C)Oc1ccc([C@@H](N)CCN)cc1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13;/h3-6,9,12H,7-8,13-14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyDLYRAAOTWLXCBA-YDALLXLXSA-N
MW244.77 g/mol
LogP2.24
Rot. Bonds5

About (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride

(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171230356) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
PubChem CID171230356
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
SMILESCC(C)Oc1ccc([C@@H](N)CCN)cc1.Cl
InChIInChI=1S/C12H20N2O.ClH/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13;/h3-6,9,12H,7-8,13-14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyDLYRAAOTWLXCBA-YDALLXLXSA-N
XLogP2.24
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-propan-2-yloxyphenyl)butane-1,4-diamine
CID 171210758
(1R)-4,4,4-trifluoro-1-(4-propan-2-yloxyphenyl)butan-1-amine
CID 171210773
N'-methyl-1-(4-propan-2-yloxyphenyl)butane-1,4-diamine
CID 116933874
4-methyl-1-(4-propan-2-yloxyphenyl)pentane-1,4-diamine
CID 116934759
4,4-dimethyl-3-(4-propan-2-yloxyphenyl)pentan-1-amine
CID 112508783
(1R)-1-(4-ethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171200689
2-(3-methylbutoxy)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 43184192
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
(1S)-2-cyclopropyl-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171230371
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
N',N'-diethyl-1-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 16781981
3-phenyl-3-(4-propan-2-yloxyphenoxy)propan-1-amine
CID 10177883

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride (CID 171230356) is (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride is CC(C)Oc1ccc([C@@H](N)CCN)cc1.Cl.
What is the InChIKey of (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is DLYRAAOTWLXCBA-YDALLXLXSA-N. The full InChI is InChI=1S/C12H20N2O.ClH/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13;/h3-6,9,12H,7-8,13-14H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride?
(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 244.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171230356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).