N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine

C17H28N2O — CID 64585381

IUPACN-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine
SMILESCCCCN(c1ccccc1)C(CN)C1CCOCC1
InChIInChI=1S/C17H28N2O/c1-2-3-11-19(16-7-5-4-6-8-16)17(14-18)15-9-12-20-13-10-15/h4-8,15,17H,2-3,9-14,18H2,1H3
InChIKeyQHCAUGKEKUVCEX-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds7

About N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine

N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine (PubChem CID 64585381) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine
PubChem CID64585381
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine
SMILESCCCCN(c1ccccc1)C(CN)C1CCOCC1
InChIInChI=1S/C17H28N2O/c1-2-3-11-19(16-7-5-4-6-8-16)17(14-18)15-9-12-20-13-10-15/h4-8,15,17H,2-3,9-14,18H2,1H3
InChIKeyQHCAUGKEKUVCEX-UHFFFAOYSA-N
XLogP3.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(4-methylphenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 62384515
N-butyl-N-ethyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62386855
N-butan-2-yl-N-butyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62385415
N-cyclopropyl-1-(oxan-4-yl)-N-propylethane-1,2-diamine
CID 62386127
2-N-butyl-4-methoxy-3-methyl-2-N-phenylbutane-1,2-diamine
CID 116501784
carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
CID 162192039
N-methyl-1-(oxan-4-yl)-N-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79476272
N-methyl-1-(oxan-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62385581
N'-(oxan-4-yl)-N'-phenylpropane-1,3-diamine
CID 63935814
N-cyclopropyl-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62384670
1-(oxolan-3-yl)-N,N-dipropylethane-1,2-diamine
CID 16792709
N'-pentan-2-yl-N'-phenylpropane-1,3-diamine
CID 107895596

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine?
The IUPAC name of N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine (CID 64585381) is N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine.
What is the SMILES notation for N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine?
The canonical SMILES for N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine is CCCCN(c1ccccc1)C(CN)C1CCOCC1.
What is the InChIKey of N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine?
The InChIKey is QHCAUGKEKUVCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-3-11-19(16-7-5-4-6-8-16)17(14-18)15-9-12-20-13-10-15/h4-8,15,17H,2-3,9-14,18H2,1H3.
What are the key properties of N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine?
N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine has a molecular weight of 276.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(oxan-4-yl)-N-phenylethane-1,2-diamine is sourced from PubChem (CID 64585381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).