(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride

C12H21ClN2O3 — CID 171199597

IUPAC(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc([C@H](N)CCN)cc(OC)c1OC.Cl
InChIInChI=1S/C12H20N2O3.ClH/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3;/h6-7,9H,4-5,13-14H2,1-3H3;1H/t9-;/m1./s1
InChIKeyYFKJYNQJOMCZCG-SBSPUUFOSA-N
MW276.76 g/mol
LogP1.48
Rot. Bonds6

About (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride

(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride (PubChem CID 171199597) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
PubChem CID171199597
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc([C@H](N)CCN)cc(OC)c1OC.Cl
InChIInChI=1S/C12H20N2O3.ClH/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3;/h6-7,9H,4-5,13-14H2,1-3H3;1H/t9-;/m1./s1
InChIKeyYFKJYNQJOMCZCG-SBSPUUFOSA-N
XLogP1.48
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
(1R)-2-fluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 28820340
(1S)-1-(3,4,5-trimethoxyphenyl)pent-4-en-1-amine
CID 171219154
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile;hydrochloride
CID 171259839
(1S)-3,3-difluoro-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 171312849
3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
(1S)-2-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171219140
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride (CID 171199597) is (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride is COc1cc([C@H](N)CCN)cc(OC)c1OC.Cl.
What is the InChIKey of (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride?
The InChIKey is YFKJYNQJOMCZCG-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H20N2O3.ClH/c1-15-10-6-8(9(14)4-5-13)7-11(16-2)12(10)17-3;/h6-7,9H,4-5,13-14H2,1-3H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride?
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride has a molecular weight of 276.76 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171199597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).