3-(chloroamino)oxypropylbenzene

C9H12ClNO — CID 140980785

IUPAC3-(chloroamino)oxypropylbenzene
SMILESClNOCCCc1ccccc1
InChIInChI=1S/C9H12ClNO/c10-11-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
InChIKeyNQWVUWPFXKBHJW-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.29
Rot. Bonds5

About 3-(chloroamino)oxypropylbenzene

3-(chloroamino)oxypropylbenzene (PubChem CID 140980785) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 3-(chloroamino)oxypropylbenzene.

Molecular Properties

Compound Name3-(chloroamino)oxypropylbenzene
PubChem CID140980785
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name3-(chloroamino)oxypropylbenzene
SMILESClNOCCCc1ccccc1
InChIInChI=1S/C9H12ClNO/c10-11-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
InChIKeyNQWVUWPFXKBHJW-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-(3-phenylpropoxy)methanamine
CID 154375568
benzylethoxysilane
CID 66773279
4-phenylbutylbenzene
CID 141301927
N-chloro-2-phenylethanamine
CID 18184165
4-phenylbutyl hypochlorite
CID 165357420
methane;4-phenylbutylbenzene
CID 173386802
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
CID 159131095
CID 159131095
diethyl(3-phenylpropoxy)phosphane
CID 141159247
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
CID 89281693
8-(8-phenyloctoxy)octylbenzene
CID 56628536

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)oxypropylbenzene?
The IUPAC name of 3-(chloroamino)oxypropylbenzene (CID 140980785) is 3-(chloroamino)oxypropylbenzene.
What is the SMILES notation for 3-(chloroamino)oxypropylbenzene?
The canonical SMILES for 3-(chloroamino)oxypropylbenzene is ClNOCCCc1ccccc1.
What is the InChIKey of 3-(chloroamino)oxypropylbenzene?
The InChIKey is NQWVUWPFXKBHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c10-11-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2.
What are the key properties of 3-(chloroamino)oxypropylbenzene?
3-(chloroamino)oxypropylbenzene has a molecular weight of 185.65 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloroamino)oxypropylbenzene is sourced from PubChem (CID 140980785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).