N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine

C12H26BrN3 — CID 146474508

IUPACN-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine
SMILESCCCCN(N=C(C)C)N(C)CCC(C)Br
InChIInChI=1S/C12H26BrN3/c1-6-7-9-16(14-11(2)3)15(5)10-8-12(4)13/h12H,6-10H2,1-5H3
InChIKeyFUYBPVINQKQSMN-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.50
Rot. Bonds8

About N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine

N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine (PubChem CID 146474508) has the molecular formula C12H26BrN3 and a molecular weight of 292.26 g/mol. Its IUPAC name is N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine.

Molecular Properties

Compound NameN-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine
PubChem CID146474508
Molecular FormulaC12H26BrN3
Molecular Weight292.26 g/mol
Exact Mass291.13
IUPAC NameN-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine
SMILESCCCCN(N=C(C)C)N(C)CCC(C)Br
InChIInChI=1S/C12H26BrN3/c1-6-7-9-16(14-11(2)3)15(5)10-8-12(4)13/h12H,6-10H2,1-5H3
InChIKeyFUYBPVINQKQSMN-UHFFFAOYSA-N
XLogP3.50
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(propan-2-ylideneamino)butan-1-amine
CID 143073582
N-(3-bromobutyl)-N,3-dimethylbut-2-en-1-amine
CID 107901221
hexan-2-yl(trimethyl)silane
CID 12712779
1-(dibutylamino)butan-1-ol
CID 19802147
N-butyl-N,4-dimethylpentan-1-amine
CID 88539043
bromoform;butan-1-ol
CID 87548610
3-[butyl(methyl)amino]propane-1,1-diol
CID 87637565
ethane;N,N,3,4-tetramethyloctan-1-amine
CID 144533444
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
N-ethyl-N-[methyl(propan-2-yl)sulfamoyl]butan-1-amine
CID 86989260
N-[(E)-3-heptyldecan-2-ylideneamino]-N-methylmethanamine
CID 130417058
N-butyl-N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 174975704

Frequently Asked Questions

What is the IUPAC name of N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine?
The IUPAC name of N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine (CID 146474508) is N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine.
What is the SMILES notation for N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine?
The canonical SMILES for N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine is CCCCN(N=C(C)C)N(C)CCC(C)Br.
What is the InChIKey of N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine?
The InChIKey is FUYBPVINQKQSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrN3/c1-6-7-9-16(14-11(2)3)15(5)10-8-12(4)13/h12H,6-10H2,1-5H3.
What are the key properties of N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine?
N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine has a molecular weight of 292.26 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromobutyl(methyl)amino]-N-(propan-2-ylideneamino)butan-1-amine is sourced from PubChem (CID 146474508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).