2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol

C22H44Cl2N2O2 — CID 175197700

IUPAC2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
SMILESCC1CCC(C(C)C)C(OC(O)CNC(Cl)CCCCCCCCC(N)Cl)C1
InChIInChI=1S/C22H44Cl2N2O2/c1-16(2)18-13-12-17(3)14-19(18)28-22(27)15-26-21(24)11-9-7-5-4-6-8-10-20(23)25/h16-22,26-27H,4-15,25H2,1-3H3
InChIKeyYQHYUGOKBRWUQK-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.58
Rot. Bonds15

About 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol

2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol (PubChem CID 175197700) has the molecular formula C22H44Cl2N2O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol.

Molecular Properties

Compound Name2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
PubChem CID175197700
Molecular FormulaC22H44Cl2N2O2
Molecular Weight439.51 g/mol
Exact Mass438.28
IUPAC Name2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
SMILESCC1CCC(C(C)C)C(OC(O)CNC(Cl)CCCCCCCCC(N)Cl)C1
InChIInChI=1S/C22H44Cl2N2O2/c1-16(2)18-13-12-17(3)14-19(18)28-22(27)15-26-21(24)11-9-7-5-4-6-8-10-20(23)25/h16-22,26-27H,4-15,25H2,1-3H3
InChIKeyYQHYUGOKBRWUQK-UHFFFAOYSA-N
XLogP5.58
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-[2-hydroxy-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]pentyl]amino]butanamide
CID 163686516
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
4-[3-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]cyclohexane-1,3-diol
CID 147293424
2,4-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-ol
CID 91460729
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,2-dihydroxyethylamino)acetate
CID 174500311
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
CID 101180269
(5-methyl-2-propan-2-ylcyclohexyl) 6-amino-2-methylheptanoate
CID 65285377
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987
(5-methyl-2-propan-2-ylcyclohexyl)oxyphosphinite
CID 101185774
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163

Frequently Asked Questions

What is the IUPAC name of 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol?
The IUPAC name of 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol (CID 175197700) is 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol.
What is the SMILES notation for 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol?
The canonical SMILES for 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol is CC1CCC(C(C)C)C(OC(O)CNC(Cl)CCCCCCCCC(N)Cl)C1.
What is the InChIKey of 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol?
The InChIKey is YQHYUGOKBRWUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44Cl2N2O2/c1-16(2)18-13-12-17(3)14-19(18)28-22(27)15-26-21(24)11-9-7-5-4-6-8-10-20(23)25/h16-22,26-27H,4-15,25H2,1-3H3.
What are the key properties of 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol?
2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol has a molecular weight of 439.51 g/mol, XLogP of 5.58, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-amino-1,10-dichlorodecyl)amino]-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol is sourced from PubChem (CID 175197700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).