3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine

C17H29BrN2 — CID 170101440

IUPAC3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine
SMILESCCC(C(N)CC(C)Br)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C17H29BrN2/c1-5-17(16(19)11-14(4)18)20(13(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12,19H2,1-4H3
InChIKeyCKGHCGKFOBPLGF-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.18
Rot. Bonds8

About 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine

3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine (PubChem CID 170101440) has the molecular formula C17H29BrN2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine.

Molecular Properties

Compound Name3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine
PubChem CID170101440
Molecular FormulaC17H29BrN2
Molecular Weight341.34 g/mol
Exact Mass340.15
IUPAC Name3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine
SMILESCCC(C(N)CC(C)Br)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C17H29BrN2/c1-5-17(16(19)11-14(4)18)20(13(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12,19H2,1-4H3
InChIKeyCKGHCGKFOBPLGF-UHFFFAOYSA-N
XLogP4.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine?
The IUPAC name of 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine (CID 170101440) is 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine.
What is the SMILES notation for 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine?
The canonical SMILES for 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine is CCC(C(N)CC(C)Br)N(Cc1ccccc1)C(C)C.
What is the InChIKey of 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine?
The InChIKey is CKGHCGKFOBPLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2/c1-5-17(16(19)11-14(4)18)20(13(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12,19H2,1-4H3.
What are the key properties of 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine?
3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine has a molecular weight of 341.34 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-6-bromo-3-N-propan-2-ylheptane-3,4-diamine is sourced from PubChem (CID 170101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).