1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine

C18H30N2O — CID 63727526

IUPAC1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine
SMILESCCC(C(NC)c1ccccc1)N(C)CC1CCOCC1
InChIInChI=1S/C18H30N2O/c1-4-17(18(19-2)16-8-6-5-7-9-16)20(3)14-15-10-12-21-13-11-15/h5-9,15,17-19H,4,10-14H2,1-3H3
InChIKeyBKBHCPCNFUUPQK-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.08
Rot. Bonds7

About 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine

1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine (PubChem CID 63727526) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine
PubChem CID63727526
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine
SMILESCCC(C(NC)c1ccccc1)N(C)CC1CCOCC1
InChIInChI=1S/C18H30N2O/c1-4-17(18(19-2)16-8-6-5-7-9-16)20(3)14-15-10-12-21-13-11-15/h5-9,15,17-19H,4,10-14H2,1-3H3
InChIKeyBKBHCPCNFUUPQK-UHFFFAOYSA-N
XLogP3.08
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N',2-trimethyl-N'-(oxan-4-ylmethyl)-1-phenylpropane-1,3-diamine
CID 63713541
N-methyl-N-(oxan-4-ylmethyl)-1-phenylpropane-1,3-diamine
CID 63726962
4-[1-[methyl(oxan-4-ylmethyl)amino]propyl]phenol
CID 82981409
N-methyl-N-(oxan-4-ylmethyl)-2,2-diphenylacetamide
CID 110752410
1-(furan-2-yl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63725736
2-N-(cyclopropylmethyl)-1-N,2-N-diethyl-1-phenylbutane-1,2-diamine
CID 63957194
1-methoxy-N-methyl-3-(oxan-4-yl)-1-phenylpropan-2-amine
CID 116772559
1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 63707845
1-N-ethyl-2-N-methyl-2-N-(oxan-3-ylmethyl)-1-phenylpropane-1,2-diamine
CID 63727332
(2R)-2-amino-N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 63706468
N-(oxan-4-ylmethyl)-1,1-diphenylpropan-2-amine
CID 119153366
2-(2-cyclopropylethoxy)-N-methyl-1-phenylbutan-1-amine
CID 106200514

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine?
The IUPAC name of 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine (CID 63727526) is 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine?
The canonical SMILES for 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine is CCC(C(NC)c1ccccc1)N(C)CC1CCOCC1.
What is the InChIKey of 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine?
The InChIKey is BKBHCPCNFUUPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-17(18(19-2)16-8-6-5-7-9-16)20(3)14-15-10-12-21-13-11-15/h5-9,15,17-19H,4,10-14H2,1-3H3.
What are the key properties of 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine?
1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine has a molecular weight of 290.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-dimethyl-2-N-(oxan-4-ylmethyl)-1-phenylbutane-1,2-diamine is sourced from PubChem (CID 63727526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).