N-chloro-N-octyloctan-1-amine;hydrate

C16H36ClNO — CID 142772534

IUPACN-chloro-N-octyloctan-1-amine;hydrate
SMILESCCCCCCCCN(Cl)CCCCCCCC.O
InChIInChI=1S/C16H34ClN.H2O/c1-3-5-7-9-11-13-15-18(17)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3;1H2
InChIKeyZAZXFKZDCXTBJI-UHFFFAOYSA-N
MW293.92 g/mol
LogP5.34
Rot. Bonds14

About N-chloro-N-octyloctan-1-amine;hydrate

N-chloro-N-octyloctan-1-amine;hydrate (PubChem CID 142772534) has the molecular formula C16H36ClNO and a molecular weight of 293.92 g/mol. Its IUPAC name is N-chloro-N-octyloctan-1-amine;hydrate.

Molecular Properties

Compound NameN-chloro-N-octyloctan-1-amine;hydrate
PubChem CID142772534
Molecular FormulaC16H36ClNO
Molecular Weight293.92 g/mol
Exact Mass293.25
IUPAC NameN-chloro-N-octyloctan-1-amine;hydrate
SMILESCCCCCCCCN(Cl)CCCCCCCC.O
InChIInChI=1S/C16H34ClN.H2O/c1-3-5-7-9-11-13-15-18(17)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3;1H2
InChIKeyZAZXFKZDCXTBJI-UHFFFAOYSA-N
XLogP5.34
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.92
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-chloro-N-hexylhexan-1-amine
CID 18618962
N-chloro-N-ethyldodecan-1-amine
CID 88640294
heptane;hydrate
CID 57468513
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N,N-dipentylpentan-1-amine;hydrate
CID 156801056
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-octyloctan-1-amine;hydrate?
The IUPAC name of N-chloro-N-octyloctan-1-amine;hydrate (CID 142772534) is N-chloro-N-octyloctan-1-amine;hydrate.
What is the SMILES notation for N-chloro-N-octyloctan-1-amine;hydrate?
The canonical SMILES for N-chloro-N-octyloctan-1-amine;hydrate is CCCCCCCCN(Cl)CCCCCCCC.O.
What is the InChIKey of N-chloro-N-octyloctan-1-amine;hydrate?
The InChIKey is ZAZXFKZDCXTBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34ClN.H2O/c1-3-5-7-9-11-13-15-18(17)16-14-12-10-8-6-4-2;/h3-16H2,1-2H3;1H2.
What are the key properties of N-chloro-N-octyloctan-1-amine;hydrate?
N-chloro-N-octyloctan-1-amine;hydrate has a molecular weight of 293.92 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-octyloctan-1-amine;hydrate is sourced from PubChem (CID 142772534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).