N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine

C21H42ClNO — CID 72521652

IUPACN-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine
SMILESCCCCCCCCC=CCCCCCCCOCCN(C)CCl
InChIInChI=1S/C21H42ClNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23(2)21-22/h10-11H,3-9,12-21H2,1-2H3
InChIKeySPGZZEWOHFEFOZ-UHFFFAOYSA-N
MW360.03 g/mol
LogP6.78
Rot. Bonds19

About N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine

N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine (PubChem CID 72521652) has the molecular formula C21H42ClNO and a molecular weight of 360.03 g/mol. Its IUPAC name is N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine.

Molecular Properties

Compound NameN-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine
PubChem CID72521652
Molecular FormulaC21H42ClNO
Molecular Weight360.03 g/mol
Exact Mass359.30
IUPAC NameN-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine
SMILESCCCCCCCCC=CCCCCCCCOCCN(C)CCl
InChIInChI=1S/C21H42ClNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23(2)21-22/h10-11H,3-9,12-21H2,1-2H3
InChIKeySPGZZEWOHFEFOZ-UHFFFAOYSA-N
XLogP6.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.03
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-icos-11-enoxy-N-(2-icos-11-enoxyethyl)-N-methylethanamine
CID 123526792
(Z)-1-butoxyheptadec-8-ene
CID 87205101
1-undec-4-enoxyundec-4-ene
CID 91358832
(Z)-1-(2-propoxyethoxy)octadec-9-ene
CID 121476688
(Z)-13-propoxytridec-5-ene
CID 87204974
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-1-ethoxypentadec-7-ene
CID 87516958
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
15-ethoxypentadec-7-ene
CID 91170991
3-(dimethylamino)-N,N-bis[2-[(Z)-octadec-9-enoxy]ethyl]propanamide
CID 89427345
2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethanol
CID 85060270
2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 170920421

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine?
The IUPAC name of N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine (CID 72521652) is N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine.
What is the SMILES notation for N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine?
The canonical SMILES for N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine is CCCCCCCCC=CCCCCCCCOCCN(C)CCl.
What is the InChIKey of N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine?
The InChIKey is SPGZZEWOHFEFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42ClNO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23(2)21-22/h10-11H,3-9,12-21H2,1-2H3.
What are the key properties of N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine?
N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine has a molecular weight of 360.03 g/mol, XLogP of 6.78, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-2-heptadec-8-enoxy-N-methylethanamine is sourced from PubChem (CID 72521652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).