1-bromododecane-1,12-diamine

C12H27BrN2 — CID 175488635

IUPAC1-bromododecane-1,12-diamine
SMILESNCCCCCCCCCCCC(N)Br
InChIInChI=1S/C12H27BrN2/c13-12(15)10-8-6-4-2-1-3-5-7-9-11-14/h12H,1-11,14-15H2
InChIKeyVECANIGDSVRMJK-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.53
Rot. Bonds11

About 1-bromododecane-1,12-diamine

1-bromododecane-1,12-diamine (PubChem CID 175488635) has the molecular formula C12H27BrN2 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-bromododecane-1,12-diamine.

Molecular Properties

Compound Name1-bromododecane-1,12-diamine
PubChem CID175488635
Molecular FormulaC12H27BrN2
Molecular Weight279.27 g/mol
Exact Mass278.14
IUPAC Name1-bromododecane-1,12-diamine
SMILESNCCCCCCCCCCCC(N)Br
InChIInChI=1S/C12H27BrN2/c13-12(15)10-8-6-4-2-1-3-5-7-9-11-14/h12H,1-11,14-15H2
InChIKeyVECANIGDSVRMJK-UHFFFAOYSA-N
XLogP3.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.53
H-Bond Donors ≤ 52
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': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-bromododecane-1,12-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromohexane-1,6-diamine
CID 174353675
pentacosane-1,13,25-triamine
CID 174653759
octane-1,4,8-triamine
CID 18544198
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
octadecane-1,6,7,18-tetramine
CID 56630973
1-bromooctan-1-amine
CID 87659812
1-iododecane-1,10-diamine
CID 175279846
(8S)-nonane-1,8-diamine
CID 87205838
decane-1,9-diamine
CID 23448369
1,6-diaminohexan-1-ol
CID 57008257
undecane-1,10-diamine
CID 140782210
1-bromopropan-1-amine;dodecan-1-amine
CID 90285524

Frequently Asked Questions

What is the IUPAC name of 1-bromododecane-1,12-diamine?
The IUPAC name of 1-bromododecane-1,12-diamine (CID 175488635) is 1-bromododecane-1,12-diamine.
What is the SMILES notation for 1-bromododecane-1,12-diamine?
The canonical SMILES for 1-bromododecane-1,12-diamine is NCCCCCCCCCCCC(N)Br.
What is the InChIKey of 1-bromododecane-1,12-diamine?
The InChIKey is VECANIGDSVRMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27BrN2/c13-12(15)10-8-6-4-2-1-3-5-7-9-11-14/h12H,1-11,14-15H2.
What are the key properties of 1-bromododecane-1,12-diamine?
1-bromododecane-1,12-diamine has a molecular weight of 279.27 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromododecane-1,12-diamine is sourced from PubChem (CID 175488635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).