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

C18H32N2O — CID 83932541

IUPAC2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
SMILESCCCCCOc1ccc(C(CC)CC(CN)CN)cc1
InChIInChI=1S/C18H32N2O/c1-3-5-6-11-21-18-9-7-17(8-10-18)16(4-2)12-15(13-19)14-20/h7-10,15-16H,3-6,11-14,19-20H2,1-2H3
InChIKeyHERNMSKLYPZOFL-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.67
Rot. Bonds11

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

2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine (PubChem CID 83932541) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
PubChem CID83932541
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
SMILESCCCCCOc1ccc(C(CC)CC(CN)CN)cc1
InChIInChI=1S/C18H32N2O/c1-3-5-6-11-21-18-9-7-17(8-10-18)16(4-2)12-15(13-19)14-20/h7-10,15-16H,3-6,11-14,19-20H2,1-2H3
InChIKeyHERNMSKLYPZOFL-UHFFFAOYSA-N
XLogP3.67
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4-(4-ethoxyphenyl)hexan-1-ol
CID 83932187
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
4-(4-hexoxyphenyl)heptan-1-amine
CID 83932661
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1,4-dipentoxybenzene
CID 18314717
N,N-diethyl-1-(4-pentoxyphenyl)ethane-1,2-diamine
CID 82043554
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(aminomethyl)-4-(4-phenylmethoxyphenyl)hexan-1-ol
CID 83932910
2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine
CID 83936840
N'-methyl-2-(4-propoxyphenyl)propane-1,3-diamine
CID 20546440

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine?
The IUPAC name of 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine (CID 83932541) is 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine.
What is the SMILES notation for 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine?
The canonical SMILES for 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine is CCCCCOc1ccc(C(CC)CC(CN)CN)cc1.
What is the InChIKey of 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine?
The InChIKey is HERNMSKLYPZOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-3-5-6-11-21-18-9-7-17(8-10-18)16(4-2)12-15(13-19)14-20/h7-10,15-16H,3-6,11-14,19-20H2,1-2H3.
What are the key properties of 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine?
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine has a molecular weight of 292.47 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine is sourced from PubChem (CID 83932541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).