2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine

C17H29ClN2O — CID 83940614

IUPAC2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCCOc1c(C)cc(Cl)c(C)c1C(C)C(C)C(CN)CN
InChIInChI=1S/C17H29ClN2O/c1-6-21-17-10(2)7-15(18)13(5)16(17)12(4)11(3)14(8-19)9-20/h7,11-12,14H,6,8-9,19-20H2,1-5H3
InChIKeyAMLUEGVDTYRSFV-UHFFFAOYSA-N
MW312.89 g/mol
LogP3.63
Rot. Bonds7

About 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine

2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine (PubChem CID 83940614) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
PubChem CID83940614
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine
SMILESCCOc1c(C)cc(Cl)c(C)c1C(C)C(C)C(CN)CN
InChIInChI=1S/C17H29ClN2O/c1-6-21-17-10(2)7-15(18)13(5)16(17)12(4)11(3)14(8-19)9-20/h7,11-12,14H,6,8-9,19-20H2,1-5H3
InChIKeyAMLUEGVDTYRSFV-UHFFFAOYSA-N
XLogP3.63
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)butan-2-yl]propane-1,3-diamine
CID 83938859
1-amino-4-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-ol
CID 83940650
1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-oct-5-en-3-yl]benzene
CID 83940652
2-(aminomethyl)-4-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-ol
CID 83940579
1-(3-chloro-4-ethoxy-5-methylphenyl)ethane-1,2-diamine
CID 66517966
5-chloro-2-ethoxy-3,6-dimethylbenzamide
CID 82266739
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)propyl]propane-1,3-diamine
CID 83940446
4-amino-1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)pentan-3-ol
CID 83940663
2-[1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)propan-2-yl]-3-methyloxirane
CID 83940660
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)propan-1-amine
CID 82266811
4-(3-chloro-2,5-dimethyl-6-propoxyphenyl)heptan-1-amine
CID 83940695
1-chloro-4-ethoxy-2,5-dimethyl-3-[(Z)-2-methylhex-3-enyl]benzene
CID 83940649

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine?
The IUPAC name of 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine (CID 83940614) is 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine.
What is the SMILES notation for 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine?
The canonical SMILES for 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine is CCOc1c(C)cc(Cl)c(C)c1C(C)C(C)C(CN)CN.
What is the InChIKey of 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine?
The InChIKey is AMLUEGVDTYRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-6-21-17-10(2)7-15(18)13(5)16(17)12(4)11(3)14(8-19)9-20/h7,11-12,14H,6,8-9,19-20H2,1-5H3.
What are the key properties of 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine?
2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine has a molecular weight of 312.89 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 83940614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).