N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine

C14H23BrN2 — CID 104851468

IUPACN-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1cc(Br)cc(CNCCCNC(C)C)c1
InChIInChI=1S/C14H23BrN2/c1-11(2)17-6-4-5-16-10-13-7-12(3)8-14(15)9-13/h7-9,11,16-17H,4-6,10H2,1-3H3
InChIKeyGPXXEXKRLHWWFZ-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.24
Rot. Bonds7

About N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine

N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 104851468) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
PubChem CID104851468
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1cc(Br)cc(CNCCCNC(C)C)c1
InChIInChI=1S/C14H23BrN2/c1-11(2)17-6-4-5-16-10-13-7-12(3)8-14(15)9-13/h7-9,11,16-17H,4-6,10H2,1-3H3
InChIKeyGPXXEXKRLHWWFZ-UHFFFAOYSA-N
XLogP3.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113460567
N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 104851469
N-benzyl-N'-propan-2-ylpropane-1,3-diamine
CID 61150632
2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
CID 104851447
N-[(2-methyl-4-pyridinyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 106752892
N-[(3,5-dimethylphenyl)methyl]-7-methyloctan-1-amine
CID 60689891
3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
CID 65026271
N-[(3-bromo-5-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 104851455
3-bromo-5-[(5-methylhexylamino)methyl]aniline
CID 113287591
4-(3-bromo-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 79709686
methyl 2-[(3-bromo-5-methylphenyl)methylamino]acetate
CID 176676852
1-methyl-4-[[3-(propan-2-ylamino)propylamino]methyl]pyridin-2-one
CID 114039693

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine (CID 104851468) is N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine is Cc1cc(Br)cc(CNCCCNC(C)C)c1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is GPXXEXKRLHWWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-11(2)17-6-4-5-16-10-13-7-12(3)8-14(15)9-13/h7-9,11,16-17H,4-6,10H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 104851468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).