N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine

C17H31ClN2 — CID 165085924

IUPACN'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine
SMILESCC1C2CC3C[C@H]1CC(CN(Cl)CCCCCN)(C3)C2
InChIInChI=1S/C17H31ClN2/c1-13-15-7-14-8-16(13)11-17(9-14,10-15)12-20(18)6-4-2-3-5-19/h13-16H,2-12,19H2,1H3/t13?,14?,15-,16?,17?/m0/s1
InChIKeyVXDXZPSIWCZIFO-AYXGTZKJSA-N
MW298.90 g/mol
LogP4.03
Rot. Bonds7

About N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine

N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine (PubChem CID 165085924) has the molecular formula C17H31ClN2 and a molecular weight of 298.90 g/mol. Its IUPAC name is N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine
PubChem CID165085924
Molecular FormulaC17H31ClN2
Molecular Weight298.90 g/mol
Exact Mass298.22
IUPAC NameN'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine
SMILESCC1C2CC3C[C@H]1CC(CN(Cl)CCCCCN)(C3)C2
InChIInChI=1S/C17H31ClN2/c1-13-15-7-14-8-16(13)11-17(9-14,10-15)12-20(18)6-4-2-3-5-19/h13-16H,2-12,19H2,1H3/t13?,14?,15-,16?,17?/m0/s1
InChIKeyVXDXZPSIWCZIFO-AYXGTZKJSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.90
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-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

N'-[2-(1-adamantyl)ethyl]-N'-methylpropane-1,3-diamine
CID 113285775
N',N'-bis(1-adamantyl)propane-1,3-diamine
CID 139912935
N'-methyl-N'-[(2-methylcyclopropyl)methyl]pentane-1,5-diamine
CID 63877714
N'-[(1-methylcyclopropyl)amino]-N'-[(2-methylcyclopropyl)amino]pentane-1,5-diamine
CID 151582722
1-ethoxy-4-methyladamantane
CID 141189891
6-ethyltricyclo[4.3.1.03,8]decane
CID 173088739
N-(5-aminopentyl)-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 107206759
N',N'-dimethylicosane-1,20-diamine
CID 54351766
N',N'-dimethylheptane-1,7-diamine
CID 3822076
N',N'-dimethylpentane-1,5-diamine
CID 3465925
hexane-1,6-diamine;platinum
CID 87698683
N'-cyclopropyl-N'-methylhexane-1,6-diamine
CID 43265095

Frequently Asked Questions

What is the IUPAC name of N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine?
The IUPAC name of N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine (CID 165085924) is N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine.
What is the SMILES notation for N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine?
The canonical SMILES for N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine is CC1C2CC3C[C@H]1CC(CN(Cl)CCCCCN)(C3)C2.
What is the InChIKey of N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine?
The InChIKey is VXDXZPSIWCZIFO-AYXGTZKJSA-N. The full InChI is InChI=1S/C17H31ClN2/c1-13-15-7-14-8-16(13)11-17(9-14,10-15)12-20(18)6-4-2-3-5-19/h13-16H,2-12,19H2,1H3/t13?,14?,15-,16?,17?/m0/s1.
What are the key properties of N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine?
N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine has a molecular weight of 298.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-chloro-N'-[[(3S)-4-methyl-1-adamantyl]methyl]pentane-1,5-diamine is sourced from PubChem (CID 165085924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).