N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide

C17H36BrNO — CID 174053587

IUPACN,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide
SMILESBr.CCCCCCCCCCCC(CC1CO1)N(C)C
InChIInChI=1S/C17H35NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-16(18(2)3)14-17-15-19-17;/h16-17H,4-15H2,1-3H3;1H
InChIKeyMGJMYMSRNMXDTD-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.20
Rot. Bonds13

About N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide

N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide (PubChem CID 174053587) has the molecular formula C17H36BrNO and a molecular weight of 350.39 g/mol. Its IUPAC name is N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide.

Molecular Properties

Compound NameN,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide
PubChem CID174053587
Molecular FormulaC17H36BrNO
Molecular Weight350.39 g/mol
Exact Mass349.20
IUPAC NameN,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide
SMILESBr.CCCCCCCCCCCC(CC1CO1)N(C)C
InChIInChI=1S/C17H35NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-16(18(2)3)14-17-15-19-17;/h16-17H,4-15H2,1-3H3;1H
InChIKeyMGJMYMSRNMXDTD-UHFFFAOYSA-N
XLogP5.20
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(oxiran-2-yl)undecan-2-amine;hydrobromide
CID 173173918
N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine
CID 19003491
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
2-(2,3-dimethyltridecyl)oxirane
CID 56626269
2-(2-ethylhexadecyl)oxirane
CID 174869726
N,N-dimethylicosan-5-amine
CID 19862397
N,N-dimethyl-3-(oxiran-2-ylmethyl)dodecan-1-amine;hydrochloride
CID 174764683
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide?
The IUPAC name of N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide (CID 174053587) is N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide.
What is the SMILES notation for N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide?
The canonical SMILES for N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide is Br.CCCCCCCCCCCC(CC1CO1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide?
The InChIKey is MGJMYMSRNMXDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-16(18(2)3)14-17-15-19-17;/h16-17H,4-15H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide?
N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide has a molecular weight of 350.39 g/mol, XLogP of 5.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(oxiran-2-yl)tridecan-2-amine;hydrobromide is sourced from PubChem (CID 174053587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).