3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine

C18H18ClN3O3 — CID 87022267

IUPAC3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine
SMILESCN(CCCc1nc2ccccc2o1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-21(12-13-11-14(22(23)24)8-9-15(13)19)10-4-7-18-20-16-5-2-3-6-17(16)25-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyPOPQDHLRWVWEBT-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.45
Rot. Bonds7

About 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine

3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine (PubChem CID 87022267) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine
PubChem CID87022267
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine
SMILESCN(CCCc1nc2ccccc2o1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H18ClN3O3/c1-21(12-13-11-14(22(23)24)8-9-15(13)19)10-4-7-18-20-16-5-2-3-6-17(16)25-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3
InChIKeyPOPQDHLRWVWEBT-UHFFFAOYSA-N
XLogP4.45
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 19813428
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
1-(2-chloro-5-nitrophenyl)-N-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-N-methylmethanamine
CID 48631870
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 17437571
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 18132158
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
1-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-nitrophenoxy)propan-2-ol
CID 67920786
2-pentyl-1,3-benzoxazole
CID 23425

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine (CID 87022267) is 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine is CN(CCCc1nc2ccccc2o1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is POPQDHLRWVWEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-21(12-13-11-14(22(23)24)8-9-15(13)19)10-4-7-18-20-16-5-2-3-6-17(16)25-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine?
3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 359.81 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 87022267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).