3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride

C12H20ClNO2 — CID 3056377

IUPAC3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
SMILESCOc1ccc(C(C)CCN)cc1OC.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-9(6-7-13)10-4-5-11(14-2)12(8-10)15-3;/h4-5,8-9H,6-7,13H2,1-3H3;1H
InChIKeyDTGUXVDMPVMFLE-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.58
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride

3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 3056377) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
PubChem CID3056377
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
SMILESCOc1ccc(C(C)CCN)cc1OC.Cl
InChIInChI=1S/C12H19NO2.ClH/c1-9(6-7-13)10-4-5-11(14-2)12(8-10)15-3;/h4-5,8-9H,6-7,13H2,1-3H3;1H
InChIKeyDTGUXVDMPVMFLE-UHFFFAOYSA-N
XLogP2.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
5-(3,4-dimethoxyphenyl)hexan-2-amine
CID 83928848
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949
3-[3-(3,4-dimethoxyphenyl)phenyl]butan-1-amine
CID 82542335
3-[3-methoxy-4-(methoxymethyl)phenyl]butan-1-amine
CID 117320551
3-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]butan-1-amine
CID 117415717
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
CID 117482439
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
CID 117448375
3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
CID 117330475
3-(3-cyclohexyl-4-methoxyphenyl)butan-1-amine
CID 117408772

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride (CID 3056377) is 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride is COc1ccc(C(C)CCN)cc1OC.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is DTGUXVDMPVMFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.ClH/c1-9(6-7-13)10-4-5-11(14-2)12(8-10)15-3;/h4-5,8-9H,6-7,13H2,1-3H3;1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride?
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 3056377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).