1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea

C17H29N3O — CID 61471630

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
SMILESCC(C)CCCC(C)NC(=O)Nc1cccc(C(C)N)c1
InChIInChI=1S/C17H29N3O/c1-12(2)7-5-8-13(3)19-17(21)20-16-10-6-9-15(11-16)14(4)18/h6,9-14H,5,7-8,18H2,1-4H3,(H2,19,20,21)
InChIKeyCUPBWOXHSCYDMK-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.04
Rot. Bonds7

About 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea

1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea (PubChem CID 61471630) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
PubChem CID61471630
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
SMILESCC(C)CCCC(C)NC(=O)Nc1cccc(C(C)N)c1
InChIInChI=1S/C17H29N3O/c1-12(2)7-5-8-13(3)19-17(21)20-16-10-6-9-15(11-16)14(4)18/h6,9-14H,5,7-8,18H2,1-4H3,(H2,19,20,21)
InChIKeyCUPBWOXHSCYDMK-UHFFFAOYSA-N
XLogP4.04
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471631
1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
CID 61478879
1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea
CID 63926516
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
1-[3-(1-aminoethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 61340581
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
1-butan-2-yl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 61341261
1-[3-(1-aminoethyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 61342211
1-[3-(1-aminoethyl)phenyl]-3-(1-thiophen-3-ylethyl)urea
CID 62844444
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea (CID 61471630) is 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea is CC(C)CCCC(C)NC(=O)Nc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
The InChIKey is CUPBWOXHSCYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-12(2)7-5-8-13(3)19-17(21)20-16-10-6-9-15(11-16)14(4)18/h6,9-14H,5,7-8,18H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea has a molecular weight of 291.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea is sourced from PubChem (CID 61471630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).