3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine

C16H27N3O — CID 64533330

IUPAC3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine
SMILESCCN(CC1CN(C(C)C)CCO1)c1cccc(N)c1
InChIInChI=1S/C16H27N3O/c1-4-18(15-7-5-6-14(17)10-15)11-16-12-19(13(2)3)8-9-20-16/h5-7,10,13,16H,4,8-9,11-12,17H2,1-3H3
InChIKeyLPTBFUMUMGZSTA-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.20
Rot. Bonds5

About 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine

3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine (PubChem CID 64533330) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine
PubChem CID64533330
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine
SMILESCCN(CC1CN(C(C)C)CCO1)c1cccc(N)c1
InChIInChI=1S/C16H27N3O/c1-4-18(15-7-5-6-14(17)10-15)11-16-12-19(13(2)3)8-9-20-16/h5-7,10,13,16H,4,8-9,11-12,17H2,1-3H3
InChIKeyLPTBFUMUMGZSTA-UHFFFAOYSA-N
XLogP2.20
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine (CID 64533330) is 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine is CCN(CC1CN(C(C)C)CCO1)c1cccc(N)c1.
What is the InChIKey of 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine?
The InChIKey is LPTBFUMUMGZSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-18(15-7-5-6-14(17)10-15)11-16-12-19(13(2)3)8-9-20-16/h5-7,10,13,16H,4,8-9,11-12,17H2,1-3H3.
What are the key properties of 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine?
3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-3-N-[(4-propan-2-ylmorpholin-2-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 64533330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).