2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine

C17H30N2O — CID 83936840

IUPAC2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine
SMILESCCCOc1ccc(C(CC)CC(CN)CN)c(C)c1
InChIInChI=1S/C17H30N2O/c1-4-8-20-16-6-7-17(13(3)9-16)15(5-2)10-14(11-18)12-19/h6-7,9,14-15H,4-5,8,10-12,18-19H2,1-3H3
InChIKeyLPHOMLRWLJVHDU-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.20
Rot. Bonds9

About 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine

2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine (PubChem CID 83936840) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine
PubChem CID83936840
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine
SMILESCCCOc1ccc(C(CC)CC(CN)CN)c(C)c1
InChIInChI=1S/C17H30N2O/c1-4-8-20-16-6-7-17(13(3)9-16)15(5-2)10-14(11-18)12-19/h6-7,9,14-15H,4-5,8,10-12,18-19H2,1-3H3
InChIKeyLPHOMLRWLJVHDU-UHFFFAOYSA-N
XLogP3.20
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-ethyl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83941785
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
CID 83932541
2,4-diamino-1-(2-methyl-4-propoxyphenyl)butan-1-ol
CID 83936851
1,2-dimethyl-4-propoxybenzene
CID 23549082
3-(4-butoxyphenyl)-2-(4-methoxy-2-methylphenyl)propan-1-amine
CID 83974227
2-[2-(2-chloro-4,5-dimethylphenyl)butyl]propane-1,3-diamine
CID 83931457
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butyl]propane-1,3-diamine
CID 83942296
2-(aminomethyl)-4-(2,5-diethoxyphenyl)hexan-1-ol
CID 83942792
1-[(Z)-hex-4-en-2-yl]-2-methyl-4-propoxybenzene
CID 83936914
2-(aminomethyl)-4-(4-ethoxy-2,6-dimethylphenyl)hexan-1-ol
CID 83940191
2-(4-ethoxy-2-methylphenyl)-2-(2-methylcyclohexyl)ethanamine
CID 83974256
2-(4-ethoxy-2-methylphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine
CID 83974291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine (CID 83936840) is 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine is CCCOc1ccc(C(CC)CC(CN)CN)c(C)c1.
What is the InChIKey of 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine?
The InChIKey is LPHOMLRWLJVHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-8-20-16-6-7-17(13(3)9-16)15(5-2)10-14(11-18)12-19/h6-7,9,14-15H,4-5,8,10-12,18-19H2,1-3H3.
What are the key properties of 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine?
2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine has a molecular weight of 278.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83936840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).