N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine

C16H21N3O — CID 66140006

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine
SMILESc1ccc(OCCCNCc2cncn2C2CC2)cc1
InChIInChI=1S/C16H21N3O/c1-2-5-16(6-3-1)20-10-4-9-17-11-15-12-18-13-19(15)14-7-8-14/h1-3,5-6,12-14,17H,4,7-11H2
InChIKeyLMKCAOIZIWLDAB-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.78
Rot. Bonds8

About N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine

N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine (PubChem CID 66140006) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine
PubChem CID66140006
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine
SMILESc1ccc(OCCCNCc2cncn2C2CC2)cc1
InChIInChI=1S/C16H21N3O/c1-2-5-16(6-3-1)20-10-4-9-17-11-15-12-18-13-19(15)14-7-8-14/h1-3,5-6,12-14,17H,4,7-11H2
InChIKeyLMKCAOIZIWLDAB-UHFFFAOYSA-N
XLogP2.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
CID 66163380
3-phenoxy-N-[(3-propylimidazol-4-yl)methyl]propan-1-amine
CID 66130980
3-[(3-cyclopropylimidazol-4-yl)methylamino]propane-1-sulfonamide
CID 66140791
1-(3-cyclopropylimidazol-4-yl)-N-phenylmethoxymethanamine
CID 66154060
2-methoxy-N-[[3-(1,2,3,4-tetrahydronaphthalen-2-yl)imidazol-4-yl]methyl]ethanamine
CID 66152200
2-[(3-cyclopropylimidazol-4-yl)methylamino]ethylurea
CID 83109168
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-thiophen-3-ylethanamine
CID 66140786
N-[(3-cyclopropylimidazol-4-yl)methyl]prop-2-yn-1-amine
CID 66163065
4-[[(3-cyclopropylimidazol-4-yl)methylamino]methyl]phenol
CID 114331505
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[(3-cyclopropylimidazol-4-yl)methyl]cyclopentanamine
CID 66163863
N-[[5-[(3-cyclopropylimidazol-4-yl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 79782688

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine (CID 66140006) is N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine is c1ccc(OCCCNCc2cncn2C2CC2)cc1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is LMKCAOIZIWLDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-5-16(6-3-1)20-10-4-9-17-11-15-12-18-13-19(15)14-7-8-14/h1-3,5-6,12-14,17H,4,7-11H2.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine?
N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 66140006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).