N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine

C12H28N2 — CID 79201836

IUPACN-heptan-2-yl-N',2-dimethylpropane-1,3-diamine
SMILESCCCCCC(C)NCC(C)CNC
InChIInChI=1S/C12H28N2/c1-5-6-7-8-12(3)14-10-11(2)9-13-4/h11-14H,5-10H2,1-4H3
InChIKeyDKKIACASKXZLFA-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.40
Rot. Bonds9

About N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine

N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine (PubChem CID 79201836) has the molecular formula C12H28N2 and a molecular weight of 200.37 g/mol. Its IUPAC name is N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-heptan-2-yl-N',2-dimethylpropane-1,3-diamine
PubChem CID79201836
Molecular FormulaC12H28N2
Molecular Weight200.37 g/mol
Exact Mass200.23
IUPAC NameN-heptan-2-yl-N',2-dimethylpropane-1,3-diamine
SMILESCCCCCC(C)NCC(C)CNC
InChIInChI=1S/C12H28N2/c1-5-6-7-8-12(3)14-10-11(2)9-13-4/h11-14H,5-10H2,1-4H3
InChIKeyDKKIACASKXZLFA-UHFFFAOYSA-N
XLogP2.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.40
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

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1-N-hexan-2-yl-2-methylheptane-1,6-diamine
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1-N-heptan-2-yl-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43109334
1-(heptan-2-ylamino)-3-methylpentan-2-ol
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N-methyltetradecan-2-amine
CID 54073704

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine?
The IUPAC name of N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine (CID 79201836) is N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine?
The canonical SMILES for N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine is CCCCCC(C)NCC(C)CNC.
What is the InChIKey of N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine?
The InChIKey is DKKIACASKXZLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2/c1-5-6-7-8-12(3)14-10-11(2)9-13-4/h11-14H,5-10H2,1-4H3.
What are the key properties of N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine?
N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine has a molecular weight of 200.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-N',2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 79201836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).