2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol

C18H31NO3 — CID 83931978

IUPAC2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol
SMILESCCCOc1ccc(CC(C)C(CN)CO)cc1OCCC
InChIInChI=1S/C18H31NO3/c1-4-8-21-17-7-6-15(11-18(17)22-9-5-2)10-14(3)16(12-19)13-20/h6-7,11,14,16,20H,4-5,8-10,12-13,19H2,1-3H3
InChIKeyXXLWCDSPRGQCOD-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.01
Rot. Bonds11

About 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol

2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol (PubChem CID 83931978) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol
PubChem CID83931978
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol
SMILESCCCOc1ccc(CC(C)C(CN)CO)cc1OCCC
InChIInChI=1S/C18H31NO3/c1-4-8-21-17-7-6-15(11-18(17)22-9-5-2)10-14(3)16(12-19)13-20/h6-7,11,14,16,20H,4-5,8-10,12-13,19H2,1-3H3
InChIKeyXXLWCDSPRGQCOD-UHFFFAOYSA-N
XLogP3.01
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dipropoxyphenyl)methyl]propane-1,3-diamine
CID 83931979
2-(aminomethyl)-4-(4-methoxy-3-propan-2-ylphenyl)-3-methylbutan-1-ol
CID 83926807
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
2-(aminomethyl)-4-(4-ethoxyphenyl)-3-methylbutan-1-ol
CID 83932188
2-(aminomethyl)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-3-methylbutan-1-ol
CID 83937981
2-(aminomethyl)-4-(5-chloro-4-methyl-2-propoxyphenyl)-3-methylbutan-1-ol
CID 83937730
4-(2-methylbut-3-ynyl)-1,2-dipropoxybenzene
CID 83932021
5-(3,4-dipropoxyphenyl)-4-methylpentan-2-one
CID 83931996
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
2-(2,4-dimethylphenyl)-3-(3-ethoxy-4-propoxyphenyl)propan-1-amine
CID 83972845
5-(3,4-dipropoxyphenyl)pentane-2,3-diol
CID 83932064
4-(3-methoxy-4-propoxyphenyl)-3-methylbutanethioamide
CID 83938481

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol (CID 83931978) is 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol is CCCOc1ccc(CC(C)C(CN)CO)cc1OCCC.
What is the InChIKey of 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol?
The InChIKey is XXLWCDSPRGQCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-8-21-17-7-6-15(11-18(17)22-9-5-2)10-14(3)16(12-19)13-20/h6-7,11,14,16,20H,4-5,8-10,12-13,19H2,1-3H3.
What are the key properties of 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol?
2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol has a molecular weight of 309.45 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 83931978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).