1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol

C14H22N2O2 — CID 112513420

IUPAC1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol
SMILESNc1cccc(C(O)CCNCC2CCCO2)c1
InChIInChI=1S/C14H22N2O2/c15-12-4-1-3-11(9-12)14(17)6-7-16-10-13-5-2-8-18-13/h1,3-4,9,13-14,16-17H,2,5-8,10,15H2
InChIKeyVTRVFEKZZXIUNZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.46
Rot. Bonds6

About 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol

1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol (PubChem CID 112513420) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol
PubChem CID112513420
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol
SMILESNc1cccc(C(O)CCNCC2CCCO2)c1
InChIInChI=1S/C14H22N2O2/c15-12-4-1-3-11(9-12)14(17)6-7-16-10-13-5-2-8-18-13/h1,3-4,9,13-14,16-17H,2,5-8,10,15H2
InChIKeyVTRVFEKZZXIUNZ-UHFFFAOYSA-N
XLogP1.46
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(oxan-2-ylmethylamino)propyl]aniline
CID 115341975
1-(3-bromophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65161913
3-amino-N-(oxan-2-ylmethyl)benzamide
CID 55013985
3-amino-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915842
3-(1-hydroxypropyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 60874373
4-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diamine;hydrochloride
CID 22328123
3-[1-(oxan-2-ylmethoxy)ethyl]aniline
CID 61262580
2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 45093757
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylpropan-1-amine
CID 40654008
N-(oxolan-2-ylmethyl)-2-phenylpropan-1-amine
CID 3366630
3-(oxolan-2-yl)-1-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 115796345
N-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 97106388

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol?
The IUPAC name of 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol (CID 112513420) is 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol.
What is the SMILES notation for 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol?
The canonical SMILES for 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol is Nc1cccc(C(O)CCNCC2CCCO2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol?
The InChIKey is VTRVFEKZZXIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c15-12-4-1-3-11(9-12)14(17)6-7-16-10-13-5-2-8-18-13/h1,3-4,9,13-14,16-17H,2,5-8,10,15H2.
What are the key properties of 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol?
1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol has a molecular weight of 250.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(oxolan-2-ylmethylamino)propan-1-ol is sourced from PubChem (CID 112513420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).