1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine

C18H37ClN2 — CID 91511608

IUPAC1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)N(C(C)C)C1CCCCC1(Cl)N(C(C)C)C(C)C
InChIInChI=1S/C18H37ClN2/c1-13(2)20(14(3)4)17-11-9-10-12-18(17,19)21(15(5)6)16(7)8/h13-17H,9-12H2,1-8H3
InChIKeyBGNVOMWGNKTCEM-UHFFFAOYSA-N
MW316.96 g/mol
LogP5.10
Rot. Bonds6

About 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine

1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine (PubChem CID 91511608) has the molecular formula C18H37ClN2 and a molecular weight of 316.96 g/mol. Its IUPAC name is 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine
PubChem CID91511608
Molecular FormulaC18H37ClN2
Molecular Weight316.96 g/mol
Exact Mass316.26
IUPAC Name1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)N(C(C)C)C1CCCCC1(Cl)N(C(C)C)C(C)C
InChIInChI=1S/C18H37ClN2/c1-13(2)20(14(3)4)17-11-9-10-12-18(17,19)21(15(5)6)16(7)8/h13-17H,9-12H2,1-8H3
InChIKeyBGNVOMWGNKTCEM-UHFFFAOYSA-N
XLogP5.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.96
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine (CID 91511608) is 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine is CC(C)N(C(C)C)C1CCCCC1(Cl)N(C(C)C)C(C)C.
What is the InChIKey of 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine?
The InChIKey is BGNVOMWGNKTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37ClN2/c1-13(2)20(14(3)4)17-11-9-10-12-18(17,19)21(15(5)6)16(7)8/h13-17H,9-12H2,1-8H3.
What are the key properties of 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine?
1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine has a molecular weight of 316.96 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-N,1-N,2-N,2-N-tetra(propan-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 91511608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).